JuDCB: A Julia based framework for dynamic column breakthrough simulation and curve fitting

Adsorption technology plays a key role in cleaner production efforts across various industries, making its advancement essential for sustainable development. Enhancing the sustainability of such processes requires reliable and accessible modelling tools that minimise experimental burden and improve energy efficiency. Breakthrough simulations and parameter fitting are essential for developing adsorption processes and adsorbent materials, allowing researchers to explore various scenarios, optimize process parameters, and reduce experimental efforts workload. However, current simulation tools often have limitations including inflexibility, lack of transparency, compatibility problems, and usability difficulties. To address these challenges, we introduce JuDCB, an open-source framework developed in Julia that integrates ease of use with advanced features for simulating adsorption breakthrough curves and fitting multiple parameters. JuDCB consists of three main modules: the Isotherm Equations module for selecting and assessing various isotherm models; the Simulation module for executing dynamic column breakthrough simulations; and the Fitting module that uses an evolutionary algorithm to autonomously optimize multiple parameters. This automated fitting approach provides significant advantages over traditional methods that depend on manual parameter estimation or empirical correlations. We then present a comprehensive overview of the model development and implementation, along with an extensive tutorial and case studies that illustrate the utility of JuDCB. The framework's user-friendly design makes it accessible to researchers from various disciplines, thereby facilitating prompt material screening and fostering advancements in both research and industry applications. JuDCB is made publicly available on GitHub (https://github.com/von19990115/JuDCB).